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BMRB: 31120

8UNG

Solution structure of toxin, U-RDTX-Pp19, from assassin bug Pristhesancus plagipennis

Authors

Chin, Y.K.Y., Walker, A.A., King, G.F.

Assembly

Venom peptide Pp19a

Entity

1. Venom peptide Pp19a (polymer, Thiol state: all disulfide bound), 41 monomers, 4437.071 Da Detail

GVCWDTGCQL NAWAVRGCAQ YGMRDVNMKS CSGGIIYTCC D

Formula weight

4437.071 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS40:SG
2	disulfide	sing	1:CYS8:SG	1:CYS31:SG
3	disulfide	sing	1:CYS18:SG	1:CYS39:SG

Source organism

Pristhesancus plagipennis

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 252, ¹³C: 116, ¹⁵N: 47 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	GLY	HA2	H	3.899	0.000	2
2	1	1	GLY	CA	C	43.659	0.000	1
3	1	2	VAL	H	H	8.989	0.001	1
4	1	2	VAL	HA	H	4.358	0.003	1
5	1	2	VAL	HB	H	2.077	0.001	1
6	1	2	VAL	HG11	H	0.927	0.001	1
7	1	2	VAL	HG12	H	0.927	0.001	1
8	1	2	VAL	HG13	H	0.927	0.001	1
9	1	2	VAL	HG21	H	0.920	0.000	1
10	1	2	VAL	HG22	H	0.920	0.000	1
11	1	2	VAL	HG23	H	0.920	0.000	1
12	1	2	VAL	CA	C	61.683	0.000	1
13	1	2	VAL	CB	C	34.168	0.000	1
14	1	2	VAL	CG1	C	20.355	0.000	1
15	1	2	VAL	CG2	C	21.184	0.000	1
16	1	2	VAL	N	N	121.245	0.000	1
17	1	3	CYS	H	H	8.033	0.002	1
18	1	3	CYS	HA	H	5.770	0.003	1
19	1	3	CYS	HB2	H	2.640	0.001	2
20	1	3	CYS	HB3	H	2.907	0.002	2
21	1	3	CYS	CA	C	55.497	0.000	1
22	1	3	CYS	CB	C	49.016	0.010	1
23	1	3	CYS	N	N	119.865	0.000	1
24	1	4	TRP	H	H	8.903	0.001	1
25	1	4	TRP	HA	H	4.661	0.000	1
26	1	4	TRP	HB2	H	3.202	0.002	1
27	1	4	TRP	HB3	H	3.362	0.001	1
28	1	4	TRP	HD1	H	6.767	0.001	1
29	1	4	TRP	HE1	H	9.655	0.000	1
30	1	4	TRP	HE3	H	7.065	0.001	1
31	1	4	TRP	HZ2	H	6.818	0.002	1
32	1	4	TRP	HZ3	H	6.463	0.001	1
33	1	4	TRP	HH2	H	5.913	0.002	1
34	1	4	TRP	CB	C	31.137	0.002	1
35	1	4	TRP	CD1	C	127.640	0.000	1
36	1	4	TRP	CE3	C	121.414	0.000	1
37	1	4	TRP	CZ2	C	114.232	0.000	1
38	1	4	TRP	CZ3	C	120.679	0.000	1
39	1	4	TRP	CH2	C	123.845	0.000	1
40	1	4	TRP	N	N	119.321	0.000	1
41	1	4	TRP	NE1	N	128.398	0.000	1
42	1	5	ASP	H	H	8.422	0.001	1
43	1	5	ASP	HA	H	5.958	0.001	1
44	1	5	ASP	HB2	H	2.514	0.000	2
45	1	5	ASP	HB3	H	2.620	0.000	2
46	1	5	ASP	CA	C	52.494	0.000	1
47	1	5	ASP	CB	C	41.588	0.002	1
48	1	5	ASP	N	N	119.419	0.000	1
49	1	6	THR	H	H	9.237	0.001	1
50	1	6	THR	HA	H	4.470	0.000	1
51	1	6	THR	HB	H	5.014	0.002	1
52	1	6	THR	HG21	H	1.537	0.000	1
53	1	6	THR	HG22	H	1.537	0.000	1
54	1	6	THR	HG23	H	1.537	0.000	1
55	1	6	THR	CA	C	62.141	0.000	1
56	1	6	THR	CB	C	72.356	0.000	1
57	1	6	THR	CG2	C	22.242	0.000	1
58	1	6	THR	N	N	113.526	0.000	1
59	1	7	GLY	H	H	8.063	0.000	1
60	1	7	GLY	HA2	H	3.832	0.001	2
61	1	7	GLY	HA3	H	4.276	0.000	2
62	1	7	GLY	CA	C	44.630	0.011	1
63	1	7	GLY	N	N	102.621	0.000	1
64	1	8	CYS	H	H	8.610	0.002	1
65	1	8	CYS	HA	H	4.152	0.003	1
66	1	8	CYS	HB2	H	2.777	0.003	1
67	1	8	CYS	HB3	H	2.720	0.004	1
68	1	8	CYS	CA	C	56.018	0.000	1
69	1	8	CYS	CB	C	38.593	0.007	1
70	1	8	CYS	N	N	117.325	0.000	1
71	1	9	GLN	H	H	8.907	0.001	1
72	1	9	GLN	HA	H	3.813	0.001	1
73	1	9	GLN	HB2	H	1.851	0.002	2
74	1	9	GLN	HB3	H	2.533	0.001	2
75	1	9	GLN	HG2	H	2.379	0.006	1
76	1	9	GLN	HG3	H	3.019	0.001	1
77	1	9	GLN	HE21	H	7.702	0.002	1
78	1	9	GLN	HE22	H	6.211	0.002	1
79	1	9	GLN	CA	C	55.572	0.000	1
80	1	9	GLN	CB	C	27.314	0.018	1
81	1	9	GLN	CG	C	33.717	0.002	1
82	1	9	GLN	N	N	133.554	0.000	1
83	1	9	GLN	NE2	N	107.134	0.006	1
84	1	10	LEU	HA	H	3.868	0.001	1
85	1	10	LEU	HB2	H	1.132	0.002	1
86	1	10	LEU	HB3	H	0.227	0.001	1
87	1	10	LEU	HG	H	0.947	0.003	1
88	1	10	LEU	HD11	H	0.845	0.001	2
89	1	10	LEU	HD12	H	0.845	0.001	2
90	1	10	LEU	HD13	H	0.845	0.001	2
91	1	10	LEU	HD21	H	0.475	0.002	2
92	1	10	LEU	HD22	H	0.475	0.002	2
93	1	10	LEU	HD23	H	0.475	0.002	2
94	1	10	LEU	CA	C	54.754	0.000	1
95	1	10	LEU	CB	C	39.754	0.013	1
96	1	10	LEU	CG	C	26.724	0.000	1
97	1	10	LEU	CD1	C	25.096	0.000	1
98	1	10	LEU	CD2	C	22.133	0.000	1
99	1	11	ASN	H	H	8.402	0.000	1
100	1	11	ASN	HA	H	4.207	0.001	1
101	1	11	ASN	HB2	H	2.693	0.001	2
102	1	11	ASN	HB3	H	2.483	0.002	2
103	1	11	ASN	HD21	H	7.548	0.000	1
104	1	11	ASN	HD22	H	6.856	0.001	1
105	1	11	ASN	CA	C	55.390	0.000	1
106	1	11	ASN	CB	C	38.011	0.004	1
107	1	11	ASN	N	N	118.505	0.000	1
108	1	11	ASN	ND2	N	112.534	0.008	1
109	1	12	ALA	H	H	7.545	0.001	1
110	1	12	ALA	HA	H	4.160	0.002	1
111	1	12	ALA	HB1	H	1.340	0.002	1
112	1	12	ALA	HB2	H	1.340	0.002	1
113	1	12	ALA	HB3	H	1.340	0.002	1
114	1	12	ALA	CA	C	52.777	0.000	1
115	1	12	ALA	CB	C	19.119	0.000	1
116	1	12	ALA	N	N	117.107	0.000	1
117	1	13	TRP	H	H	7.673	0.000	1
118	1	13	TRP	HA	H	4.667	0.000	1
119	1	13	TRP	HB2	H	3.308	0.001	1
120	1	13	TRP	HB3	H	3.206	0.001	1
121	1	13	TRP	HD1	H	6.995	0.000	1
122	1	13	TRP	HE1	H	10.321	0.002	1
123	1	13	TRP	HE3	H	7.725	0.001	1
124	1	13	TRP	HZ2	H	7.601	0.001	1
125	1	13	TRP	HZ3	H	7.237	0.001	1
126	1	13	TRP	HH2	H	7.391	0.001	1
127	1	13	TRP	CB	C	29.366	0.001	1
128	1	13	TRP	CD1	C	123.924	0.000	1
129	1	13	TRP	CE3	C	120.821	0.000	1
130	1	13	TRP	CZ2	C	115.045	0.000	1
131	1	13	TRP	CZ3	C	122.182	0.000	1
132	1	13	TRP	CH2	C	125.190	0.000	1
133	1	13	TRP	N	N	119.768	0.000	1
134	1	13	TRP	NE1	N	128.321	0.000	1
135	1	14	ALA	H	H	8.473	0.000	1
136	1	14	ALA	HA	H	4.115	0.001	1
137	1	14	ALA	HB1	H	1.399	0.002	1
138	1	14	ALA	HB2	H	1.399	0.002	1
139	1	14	ALA	HB3	H	1.399	0.002	1
140	1	14	ALA	CA	C	54.441	0.000	1
141	1	14	ALA	CB	C	19.083	0.000	1
142	1	14	ALA	N	N	123.955	0.000	1
143	1	15	VAL	H	H	7.758	0.000	1
144	1	15	VAL	HA	H	4.120	0.000	1
145	1	15	VAL	HB	H	1.813	0.000	1
146	1	15	VAL	HG11	H	0.638	0.001	1
147	1	15	VAL	HG12	H	0.638	0.001	1
148	1	15	VAL	HG13	H	0.638	0.001	1
149	1	15	VAL	HG21	H	0.755	0.000	1
150	1	15	VAL	HG22	H	0.755	0.000	1
151	1	15	VAL	HG23	H	0.755	0.000	1
152	1	15	VAL	CA	C	62.063	0.000	1
153	1	15	VAL	CB	C	32.901	0.000	1
154	1	15	VAL	CG1	C	21.050	0.000	1
155	1	15	VAL	CG2	C	20.631	0.000	1
156	1	15	VAL	N	N	117.320	0.000	1
157	1	16	ARG	H	H	8.145	0.001	1
158	1	16	ARG	HA	H	4.744	0.002	1
159	1	16	ARG	HB2	H	2.030	0.001	2
160	1	16	ARG	HB3	H	1.803	0.001	2
161	1	16	ARG	HG2	H	1.639	0.004	2
162	1	16	ARG	HG3	H	1.540	0.001	2
163	1	16	ARG	HD2	H	3.338	0.001	2
164	1	16	ARG	HD3	H	3.156	0.002	2
165	1	16	ARG	HE	H	7.017	0.001	1
166	1	16	ARG	CA	C	54.565	0.000	1
167	1	16	ARG	CB	C	34.363	0.001	1
168	1	16	ARG	CG	C	26.627	0.028	1
169	1	16	ARG	CD	C	43.976	0.005	1
170	1	16	ARG	N	N	123.632	0.000	1
171	1	16	ARG	NE	N	85.339	0.000	1
172	1	17	GLY	H	H	8.700	0.000	1
173	1	17	GLY	HA2	H	1.719	0.000	1
174	1	17	GLY	HA3	H	3.836	0.001	1
175	1	17	GLY	CA	C	42.741	0.017	1
176	1	17	GLY	N	N	110.717	0.000	1
177	1	18	CYS	H	H	8.910	0.001	1
178	1	18	CYS	HA	H	4.453	0.001	1
179	1	18	CYS	HB2	H	2.630	0.000	1
180	1	18	CYS	HB3	H	2.282	0.002	1
181	1	18	CYS	CA	C	57.082	0.000	1
182	1	18	CYS	CB	C	40.887	0.000	1
183	1	18	CYS	N	N	115.323	0.000	1
184	1	19	ALA	H	H	8.735	0.000	1
185	1	19	ALA	HA	H	4.195	0.002	1
186	1	19	ALA	HB1	H	1.388	0.001	1
187	1	19	ALA	HB2	H	1.388	0.001	1
188	1	19	ALA	HB3	H	1.388	0.001	1
189	1	19	ALA	CA	C	55.931	0.000	1
190	1	19	ALA	CB	C	17.217	0.000	1
191	1	19	ALA	N	N	127.838	0.000	1
192	1	20	GLN	H	H	8.147	0.001	1
193	1	20	GLN	HA	H	4.012	0.002	1
194	1	20	GLN	HB2	H	1.423	0.001	2
195	1	20	GLN	HB3	H	1.732	0.002	2
196	1	20	GLN	HG2	H	1.694	0.002	1
197	1	20	GLN	HG3	H	0.296	0.002	1
198	1	20	GLN	HE21	H	6.573	0.001	2
199	1	20	GLN	HE22	H	7.933	0.000	2
200	1	20	GLN	CA	C	57.310	0.000	1
201	1	20	GLN	CB	C	27.353	0.009	1
202	1	20	GLN	CG	C	30.809	0.015	1
203	1	20	GLN	N	N	117.298	0.000	1
204	1	20	GLN	NE2	N	111.448	0.000	1
205	1	21	TYR	H	H	7.397	0.001	1
206	1	21	TYR	HA	H	4.902	0.002	1
207	1	21	TYR	HB2	H	2.588	0.000	1
208	1	21	TYR	HB3	H	3.688	0.001	1
209	1	21	TYR	HD1	H	7.232	0.003	1
210	1	21	TYR	HD2	H	7.232	0.003	1
211	1	21	TYR	HE1	H	6.777	0.001	1
212	1	21	TYR	HE2	H	6.777	0.001	1
213	1	21	TYR	CA	C	55.638	0.000	1
214	1	21	TYR	CB	C	39.326	0.023	1
215	1	21	TYR	CD1	C	133.636	0.000	1
216	1	21	TYR	CE1	C	118.876	0.000	1
217	1	21	TYR	N	N	119.811	0.000	1
218	1	22	GLY	H	H	8.289	0.001	1
219	1	22	GLY	HA2	H	3.820	0.000	2
220	1	22	GLY	HA3	H	4.033	0.002	2
221	1	22	GLY	CA	C	45.817	0.001	1
222	1	22	GLY	N	N	109.018	0.000	1
223	1	23	MET	H	H	7.081	0.001	1
224	1	23	MET	HA	H	4.630	0.000	1
225	1	23	MET	HB2	H	1.448	0.001	1
226	1	23	MET	HB3	H	1.987	0.001	1
227	1	23	MET	HG2	H	2.173	0.000	2
228	1	23	MET	HG3	H	2.357	0.000	2
229	1	23	MET	HE1	H	1.989	0.001	1
230	1	23	MET	HE2	H	1.989	0.001	1
231	1	23	MET	HE3	H	1.989	0.001	1
232	1	23	MET	CA	C	54.277	0.000	1
233	1	23	MET	CB	C	38.796	0.009	1
234	1	23	MET	CG	C	32.411	0.000	1
235	1	23	MET	CE	C	16.981	0.000	1
236	1	23	MET	N	N	117.463	0.000	1
237	1	24	ARG	H	H	8.705	0.001	1
238	1	24	ARG	HA	H	4.435	0.002	1
239	1	24	ARG	HB2	H	1.591	0.000	2
240	1	24	ARG	HB3	H	1.539	0.001	2
241	1	24	ARG	HG2	H	1.457	0.003	2
242	1	24	ARG	HD2	H	3.075	0.001	2
243	1	24	ARG	HD3	H	3.075	0.001	2
244	1	24	ARG	HE	H	6.997	0.000	1
245	1	24	ARG	CA	C	54.739	0.000	1
246	1	24	ARG	CB	C	32.092	0.001	1
247	1	24	ARG	CG	C	27.487	0.000	1
248	1	24	ARG	CD	C	43.207	0.000	1
249	1	24	ARG	N	N	118.955	0.000	1
250	1	24	ARG	NE	N	85.066	0.000	1
251	1	25	ASP	H	H	8.379	0.001	1
252	1	25	ASP	HA	H	5.089	0.003	1
253	1	25	ASP	HB2	H	2.628	0.000	2
254	1	25	ASP	HB3	H	2.508	0.000	2
255	1	25	ASP	CA	C	54.224	0.000	1
256	1	25	ASP	CB	C	41.113	0.005	1
257	1	25	ASP	N	N	121.772	0.000	1
258	1	26	VAL	H	H	8.852	0.001	1
259	1	26	VAL	HA	H	4.358	0.000	1
260	1	26	VAL	HB	H	1.993	0.000	1
261	1	26	VAL	HG11	H	0.763	0.001	2
262	1	26	VAL	HG12	H	0.763	0.001	2
263	1	26	VAL	HG13	H	0.763	0.001	2
264	1	26	VAL	HG21	H	0.748	0.000	2
265	1	26	VAL	HG22	H	0.748	0.000	2
266	1	26	VAL	HG23	H	0.748	0.000	2
267	1	26	VAL	CA	C	62.421	0.000	1
268	1	26	VAL	CB	C	33.257	0.000	1
269	1	26	VAL	CG1	C	20.939	0.000	1
270	1	26	VAL	CG2	C	21.905	0.000	1
271	1	26	VAL	N	N	119.506	0.000	1
272	1	27	ASN	H	H	7.626	0.000	1
273	1	27	ASN	HA	H	4.860	0.002	1
274	1	27	ASN	HB2	H	2.678	0.001	2
275	1	27	ASN	HB3	H	2.519	0.000	2
276	1	27	ASN	HD21	H	7.579	0.000	2
277	1	27	ASN	HD22	H	6.801	0.001	2
278	1	27	ASN	CA	C	52.533	0.000	1
279	1	27	ASN	CB	C	41.668	0.001	1
280	1	27	ASN	N	N	116.168	0.000	1
281	1	27	ASN	ND2	N	112.088	0.012	1
282	1	28	MET	H	H	8.078	0.000	1
283	1	28	MET	HA	H	4.676	0.000	1
284	1	28	MET	HB2	H	1.679	0.000	1
285	1	28	MET	HB3	H	1.563	0.001	1
286	1	28	MET	HG2	H	2.185	0.002	2
287	1	28	MET	HG3	H	2.260	0.001	2
288	1	28	MET	CA	C	54.875	0.000	1
289	1	28	MET	CB	C	36.588	0.007	1
290	1	28	MET	CG	C	32.146	0.003	1
291	1	28	MET	N	N	119.944	0.000	1
292	1	29	LYS	H	H	8.590	0.001	1
293	1	29	LYS	HA	H	4.538	0.001	1
294	1	29	LYS	HB2	H	1.635	0.001	2
295	1	29	LYS	HB3	H	1.539	0.000	2
296	1	29	LYS	HG2	H	1.192	0.003	2
297	1	29	LYS	HG3	H	1.267	0.000	2
298	1	29	LYS	HD2	H	1.512	0.001	2
299	1	29	LYS	HD3	H	1.512	0.001	2
300	1	29	LYS	HE2	H	2.793	0.001	2
301	1	29	LYS	HE3	H	2.683	0.002	2
302	1	29	LYS	CA	C	54.498	0.000	1
303	1	29	LYS	CB	C	35.647	0.000	1
304	1	29	LYS	CG	C	24.003	0.024	1
305	1	29	LYS	CD	C	29.319	0.000	1
306	1	29	LYS	CE	C	41.661	0.005	1
307	1	29	LYS	N	N	121.532	0.000	1
308	1	30	SER	H	H	8.562	0.001	1
309	1	30	SER	HA	H	4.318	0.000	1
310	1	30	SER	HB2	H	3.757	0.001	2
311	1	30	SER	HB3	H	3.757	0.001	2
312	1	30	SER	CA	C	59.867	0.000	1
313	1	30	SER	CB	C	63.797	0.000	1
314	1	30	SER	N	N	117.601	0.000	1
315	1	31	CYS	H	H	7.901	0.000	1
316	1	31	CYS	HA	H	4.674	0.000	1
317	1	31	CYS	HB2	H	3.449	0.002	1
318	1	31	CYS	HB3	H	2.965	0.002	1
319	1	31	CYS	CA	C	55.689	0.000	1
320	1	31	CYS	CB	C	48.090	0.005	1
321	1	31	CYS	N	N	118.168	0.000	1
322	1	32	SER	H	H	8.633	0.001	1
323	1	32	SER	HA	H	4.116	0.002	1
324	1	32	SER	HB2	H	3.785	0.002	2
325	1	32	SER	HB3	H	3.707	0.002	2
326	1	32	SER	CA	C	60.180	0.000	1
327	1	32	SER	CB	C	61.886	0.003	1
328	1	32	SER	N	N	116.192	0.000	1
329	1	33	GLY	H	H	8.721	0.000	1
330	1	33	GLY	HA2	H	3.948	0.003	1
331	1	33	GLY	HA3	H	3.669	0.001	1
332	1	33	GLY	CA	C	45.740	0.006	1
333	1	33	GLY	N	N	116.384	0.000	1
334	1	34	GLY	H	H	7.566	0.001	1
335	1	34	GLY	HA2	H	4.084	0.000	2
336	1	34	GLY	HA3	H	3.584	0.000	2
337	1	34	GLY	CA	C	46.943	0.019	1
338	1	34	GLY	N	N	108.197	0.000	1
339	1	35	ILE	H	H	7.863	0.002	1
340	1	35	ILE	HA	H	4.293	0.001	1
341	1	35	ILE	HB	H	1.359	0.002	1
342	1	35	ILE	HG12	H	1.220	0.001	2
343	1	35	ILE	HG13	H	0.927	0.000	2
344	1	35	ILE	HG21	H	-0.185	0.002	1
345	1	35	ILE	HG22	H	-0.185	0.002	1
346	1	35	ILE	HG23	H	-0.185	0.002	1
347	1	35	ILE	HD11	H	0.591	0.001	1
348	1	35	ILE	HD12	H	0.591	0.001	1
349	1	35	ILE	HD13	H	0.591	0.001	1
350	1	35	ILE	CA	C	59.093	0.000	1
351	1	35	ILE	CB	C	42.882	0.000	1
352	1	35	ILE	CG1	C	27.612	0.006	1
353	1	35	ILE	CG2	C	16.890	0.000	1
354	1	35	ILE	CD1	C	11.753	0.000	1
355	1	35	ILE	N	N	123.275	0.000	1
356	1	36	ILE	H	H	8.811	0.001	1
357	1	36	ILE	HA	H	3.988	0.000	1
358	1	36	ILE	HB	H	1.299	0.001	1
359	1	36	ILE	HG12	H	0.585	0.000	1
360	1	36	ILE	HG13	H	1.643	0.001	1
361	1	36	ILE	HG21	H	0.762	0.001	1
362	1	36	ILE	HG22	H	0.762	0.001	1
363	1	36	ILE	HG23	H	0.762	0.001	1
364	1	36	ILE	HD11	H	0.738	0.000	1
365	1	36	ILE	HD12	H	0.738	0.000	1
366	1	36	ILE	HD13	H	0.738	0.000	1
367	1	36	ILE	CA	C	60.760	0.000	1
368	1	36	ILE	CB	C	40.691	0.000	1
369	1	36	ILE	CG1	C	27.591	0.023	1
370	1	36	ILE	CG2	C	16.361	0.000	1
371	1	36	ILE	CD1	C	14.652	0.000	1
372	1	36	ILE	N	N	125.544	0.000	1
373	1	37	TYR	H	H	8.681	0.000	1
374	1	37	TYR	HA	H	4.805	0.000	1
375	1	37	TYR	HB2	H	2.871	0.002	2
376	1	37	TYR	HB3	H	2.871	0.002	2
377	1	37	TYR	HD1	H	6.999	0.001	1
378	1	37	TYR	HD2	H	6.999	0.001	1
379	1	37	TYR	HE1	H	6.710	0.002	1
380	1	37	TYR	HE2	H	6.710	0.002	1
381	1	37	TYR	CB	C	40.522	0.000	1
382	1	37	TYR	CD1	C	133.901	0.000	1
383	1	37	TYR	CE1	C	118.711	0.000	1
384	1	37	TYR	N	N	129.565	0.000	1
385	1	38	THR	H	H	8.375	0.000	1
386	1	38	THR	HA	H	4.980	0.001	1
387	1	38	THR	HB	H	3.592	0.001	1
388	1	38	THR	HG21	H	1.037	0.001	1
389	1	38	THR	HG22	H	1.037	0.001	1
390	1	38	THR	HG23	H	1.037	0.001	1
391	1	38	THR	CA	C	62.457	0.000	1
392	1	38	THR	CB	C	69.541	0.000	1
393	1	38	THR	CG2	C	21.667	0.000	1
394	1	38	THR	N	N	118.659	0.000	1
395	1	39	CYS	H	H	9.141	0.001	1
396	1	39	CYS	HA	H	5.684	0.001	1
397	1	39	CYS	HB2	H	1.408	0.000	1
398	1	39	CYS	HB3	H	2.484	0.002	1
399	1	39	CYS	CA	C	50.793	0.000	1
400	1	39	CYS	CB	C	38.760	0.004	1
401	1	39	CYS	N	N	126.358	0.000	1
402	1	40	CYS	H	H	8.603	0.001	1
403	1	40	CYS	HA	H	5.548	0.001	1
404	1	40	CYS	HB2	H	2.518	0.002	2
405	1	40	CYS	HB3	H	3.205	0.002	2
406	1	40	CYS	CA	C	54.798	0.000	1
407	1	40	CYS	CB	C	47.537	0.006	1
408	1	40	CYS	N	N	117.457	0.000	1
409	1	41	ASP	H	H	8.313	0.000	1
410	1	41	ASP	HA	H	4.388	0.001	1
411	1	41	ASP	HB2	H	2.706	0.000	2
412	1	41	ASP	HB3	H	2.578	0.000	2
413	1	41	ASP	CA	C	56.174	0.000	1
414	1	41	ASP	CB	C	41.640	0.008	1
415	1	41	ASP	N	N	126.917	0.000	1

Release date

2023-11-12

Citation

An insect trans-defensin with insecticidal activity from assassin bug venom
Walker, A.A., Chin, Y.K.Y., Guo, S., Jin, J., Wilbrink, E., Goudarzi, M.H., Wirth, H., Gordon, E., Weirauch, C., King, G.F.

Related entities 1. Venom peptide Pp19a, : 1 : 1 entities Detail

Experiments performed 4 experiments Detail

#	Name	Isotope labeling	Type	Concentration
1	Unlabelled pp19	natural abundance		1 mM
2	sodium phosphate	natural abundance		50 mM

#	Name	Isotope labeling	Type	Concentration
1	Unlabelled pp19	natural abundance		1 mM
2	sodium phosphate	natural abundance		50 mM

#	Name	Isotope labeling	Type	Concentration
1	Unlabelled pp19	natural abundance		1 mM
2	sodium phosphate	natural abundance		50 mM

#	Name	Isotope labeling	Type	Concentration
1	Unlabelled pp19	natural abundance		1 mM
2	sodium phosphate	natural abundance		50 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr31120_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Error

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:3:CYS:SG	1:40:CYS:SG	oxidized, CA 55.497, CB 49.016 ppm	oxidized, CA 54.798, CB 47.537 ppm	n/a
1:8:CYS:SG	1:31:CYS:SG	oxidized, CA 56.018, CB 38.593 ppm	oxidized, CA 55.689, CB 48.09 ppm	n/a
1:18:CYS:SG	1:39:CYS:SG	oxidized, CA 57.082, CB 40.887 ppm	oxidized, CA 50.793, CB 38.76 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr31120_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	415		100.0 (chain: 1, length: 41)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 41, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 252
  - ¹³C chemical shifts: 116
  - ¹⁵N chemical shifts: 47
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
16	ARG	NE	85.339
24	ARG	NE	85.066

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	221	216	97.7
¹³C chemical shifts	165	116	70.3
¹⁵N chemical shifts	47	45	95.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	88	85	96.6
¹³C chemical shifts	82	38	46.3
¹⁵N chemical shifts	41	39	95.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	133	131	98.5
¹³C chemical shifts	83	78	94.0
¹⁵N chemical shifts	6	6	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	19	18	94.7
¹³C chemical shifts	19	18	94.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	20	20	100.0
¹³C chemical shifts	18	14	77.8
¹⁵N chemical shifts	2	2	100.0

Keywords Reduviidae, TOXIN, assassin bug, knottin, venom peptide, venom toxin

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Found 1 Document (0.301 seconds)

BMRB: 31120

Related entities 1. Venom peptide Pp19a, : 1 : 1 entities Detail

Experiments performed 4 experiments Detail

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Chemical shift validation 3 contents Detail